41 citations · 43 across the 8 of their papers we have counts for
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The CP-PAW code package for first-principles calculations from a user's perspective
Peter E. Blöchl, Robert Schade, Lukas Allen-Rump +5
CP-PAW is a combined electronic structure and ab-initio molecular dynamics code to perform mixed quantum and classical simulations of atomistic condensed phase systems, such as sol…
Revisiting the Impact of Single-Vacancy Defects on Electronic Properties of Graphene
Mohammadamir Bazrafshan, Thomas. D. Kühne
While defects are generally considered to be unavoidable in experiments, engineering them is also a way of manipulating the physical properties of materials. In this study, the rol…
CP2K on the road to exascale
Thomas D. Kühne, Christian Plessl, Robert Schade +1
The CP2K program package, which can be considered as the swiss army knife of atomistic simulations, is presented with a special emphasis on ab-initio molecular dynamics using the s…